Glass / Ceramic
Titanium dioxide, anatase structure (TiO2)
Open JARVIS-DFT screening card for TiO2: density, elastic moduli, structure, and selected calculated electronic/energy fields.
Properties
Physical
| Property | Value | Unit |
|---|---|---|
| Density | 3798 | kg/m^3 |
Mechanical
| Property | Value | Unit |
|---|---|---|
| Bulk modulus | 196.6 | GPa |
| Shear modulus | 60.5 | GPa |
| Young's modulus | 164.61433184683992 | GPa |
| Poisson's ratio | 0.36 | - |
Electronic
| Property | Value | Unit |
|---|---|---|
| DFT band gap | 2.023 | eV |
Identity
| Property | Value | Unit |
|---|---|---|
| Chemical formula | TiO2 | - |
Structure
| Property | Value | Unit |
|---|---|---|
| Crystal system | tetragonal | - |
| Space group | I4_1/amd (No. 141) | - |
Thermodynamic
| Property | Value | Unit |
|---|---|---|
| Formation energy per atom | -3.24411 | eV/atom |
Units
Condition
- Condition
- ideal computational crystal
- Product form
- periodic bulk crystal model
- Thickness / diameter range
- Not applicable to the computational unit cell.
- Test direction
- Voigt isotropic elastic average.
- Processing route
- Static DFT relaxation using the upstream JARVIS workflow.
- Temperature range
- 0 ... 0 K
- Notes
- Computational screening values, not measured material-card values. Verify phase, composition, porosity, defects, temperature, processing, and product form.
Standards
No material standards linked.
Record status
- Category
- Glass / Ceramic
- Unit system
- Common SI